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The structure of binary Lennard-Jones clusters: The effects of atomic size ratio

Abstract:

We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones clusters, where the strength of the interactions between the two atom types is the same, but where the atoms have different sizes. We map out how the most stable structure depends on the cluster size and the atomic size ratio for clusters with up to 100 atoms an...

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Publication status:
Not Published
Peer review status:
Not peer reviewed
Version:
Author's Original

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
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Funding agency for:
Doye, JPK
Royal Society More from this funder
Publication date:
2006-04-10
URN:
uuid:3ff6ab43-78f6-405b-8aa5-0da87f7bf265
Source identifiers:
45794
Local pid:
pubs:45794

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